Running NWChem

Announcement's	Replies	Views	Last Action
Locked Sticky: Website shutting down on July 31st 2020. Moving to google groups	0	1715	Jun 18th 5:01 pm Edoapra
Locked Sticky: NWChem 7.0.0 available for dowload	0	13620	Dec 14th 2:51 pm Edoapra

Jump to page 1Prev 252345678Next 25Last

Thread Title	Replies	Views	Last Action
RT-TDDFT water absorption example does not run	2	138	Jun 6th 7:56 am Dparsons
nwchem processes running after tests done	0	114	Jun 3rd 7:15 am Adiazrenteria
NMR with Relativistic Spin-Orbit Coupling	0	130	May 30th 8:36 am Diego paschoal
Running the ET(electronic coupling) module	2	430	May 27th 6:41 pm Nishat
Hyperpolarizability of HF1 2	16	827	May 24th 5:18 pm Xiongyan21
Nwchem vibrational analysis for adsorbed species	1	145	May 23rd 12:37 am Xiongyan21
restart RT-TDDFT	2	952	May 16th 6:33 am Shima
Continue calculations from last point	2	1599	May 16th 6:16 am Shima
task gradient failed	1	181	May 14th 12:26 pm Edoapra
No output in CDFT calculation after running long time	0	146	May 3rd 10:46 pm Jabed
Can Intel MKL make NWCHEM faster in fluorescence calculation?	4	301	Apr 26th 11:33 pm Xiongyan21
Quantum computing DUCC fails for uracil	1	185	Apr 23rd 10:25 pm Xiongyan21
Quantum computing bare Hamitonian fails for uracil	0	179	Apr 22nd 12:43 am Xiongyan21
CCSD Lambda iteration divergence in open-shell anions	0	181	Apr 21st 4:40 am A-kornev1971
"band_Grsm_list_start:get heap 0" error	1	140	Apr 16th 4:19 pm Edoapra
Freq Calculation Error	1	196	Mar 31st 11:27 am Edoapra
NEB-CI	0	164	Mar 31st 11:16 am Reza
Proper way to restart geometry optimization	1	231	Mar 17th 5:58 pm Edoapra
TCE(CCSD(T)) crash during integral transformation	3	248	Mar 13th 11:26 am Edoapra
Setting Memory by Environment Variables	2	215	Mar 12th 9:04 pm Chiensh
NWChem 7.0 Memory Error "dneadiag: ysyev err.ne.0"	2	231	Mar 12th 5:29 pm Florianj
How to prevent any modification of input geometry	2	275	Feb 25th 2:42 am MoritzBraun
Repeated messages: Unable to open benzene.nw --- appending .nw	2	261	Feb 20th 11:39 pm MoritzBraun
-esp.cube and -esp.cube_eld.cube files	4	431	Feb 10th 11:05 am Edoapra
VSCF crash with "util_jacobi: ierr 1"	2	378	Jan 27th 8:12 am Epj

Forum >> NWChem's corner >> Running NWChem

Jump to page 1Prev 252345678Next 25Last